3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile

C24H14Cl2N4O4 — CID 68954061

IUPAC3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](c3ccc(Cl)c(Oc4c(Cl)cccc4C#N)c3)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C24H14Cl2N4O4/c25-19-7-5-14(8-22(19)34-24-16(12-28)2-1-3-20(24)26)17-9-23(31)29(13-17)18-6-4-15(11-27)21(10-18)30(32)33/h1-8,10,17H,9,13H2/t17-/m0/s1
InChIKeyUWWXTHMIMPYAPV-KRWDZBQOSA-N
MW493.31 g/mol
LogP5.96
Rot. Bonds5

About 3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile

3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile (PubChem CID 68954061) has the molecular formula C24H14Cl2N4O4 and a molecular weight of 493.31 g/mol. Its IUPAC name is 3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile
PubChem CID68954061
Molecular FormulaC24H14Cl2N4O4
Molecular Weight493.31 g/mol
Exact Mass492.04
IUPAC Name3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile
SMILESN#Cc1ccc(N2C[C@@H](c3ccc(Cl)c(Oc4c(Cl)cccc4C#N)c3)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C24H14Cl2N4O4/c25-19-7-5-14(8-22(19)34-24-16(12-28)2-1-3-20(24)26)17-9-23(31)29(13-17)18-6-4-15(11-27)21(10-18)30(32)33/h1-8,10,17H,9,13H2/t17-/m0/s1
InChIKeyUWWXTHMIMPYAPV-KRWDZBQOSA-N
XLogP5.96
TPSA120.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.31
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile?
The IUPAC name of 3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile (CID 68954061) is 3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile is N#Cc1ccc(N2C[C@@H](c3ccc(Cl)c(Oc4c(Cl)cccc4C#N)c3)CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile?
The InChIKey is UWWXTHMIMPYAPV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H14Cl2N4O4/c25-19-7-5-14(8-22(19)34-24-16(12-28)2-1-3-20(24)26)17-9-23(31)29(13-17)18-6-4-15(11-27)21(10-18)30(32)33/h1-8,10,17H,9,13H2/t17-/m0/s1.
What are the key properties of 3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile?
3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile has a molecular weight of 493.31 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-chloro-5-[(3R)-1-(4-cyano-3-nitrophenyl)-5-oxopyrrolidin-3-yl]phenoxy]benzonitrile is sourced from PubChem (CID 68954061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).